(Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine

C53H38N2 — CID 176834998

About (Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine

(Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine (PubChem CID 176834998) has the molecular formula C53H38N2 and a molecular weight of 702.90 g/mol. Its IUPAC name is (Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine.

Molecular Properties

• Compound Name: (Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine
• PubChem CID: 176834998
• Molecular Formula: C53H38N2
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.30
• IUPAC Name: (Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine
• SMILES: [H]/N=C(/C=C(\N=C\c1ccc(-c2cccc3c2C(C)(C)c2cc4ccccc4cc2-3)c2ccccc12)c1cc2ccccc2c2ccccc12)c1ccccc1
• InChI: InChI=1S/C53H38N2/c1-53(2)49-31-36-18-7-6-17-35(36)29-47(49)46-26-14-25-45(52(46)53)44-28-27-38(40-21-10-11-23-42(40)44)33-55-51(32-50(54)34-15-4-3-5-16-34)48-30-37-19-8-9-20-39(37)41-22-12-13-24-43(41)48/h3-33,54H,1-2H3/b51-32-,54-50-,55-33+
• InChIKey: JRYDEKCEUSNCON-RZGQEWNASA-N
• XLogP: 13.80
• TPSA: 36.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine?

The IUPAC name of (Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine (CID 176834998) is (Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine.

What is the SMILES notation for (Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine?

The canonical SMILES for (Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine is [H]/N=C(/C=C(\N=C\c1ccc(-c2cccc3c2C(C)(C)c2cc4ccccc4cc2-3)c2ccccc12)c1cc2ccccc2c2ccccc12)c1ccccc1.

What is the InChIKey of (Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine?

The InChIKey is JRYDEKCEUSNCON-RZGQEWNASA-N. The full InChI is InChI=1S/C53H38N2/c1-53(2)49-31-36-18-7-6-17-35(36)29-47(49)46-26-14-25-45(52(46)53)44-28-27-38(40-21-10-11-23-42(40)44)33-55-51(32-50(54)34-15-4-3-5-16-34)48-30-37-19-8-9-20-39(37)41-22-12-13-24-43(41)48/h3-33,54H,1-2H3/b51-32-,54-50-,55-33+.

What are the key properties of (Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine?

(Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine has a molecular weight of 702.90 g/mol, XLogP of 13.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine is sourced from PubChem (CID 176834998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).